(1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

C30H44N2O4 — CID 154927477

IUPAC(1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
SMILES[H]/N=C/CC/C=C1\CCCC2C1CC[C@]1(C)C(=O)/C(=C\O)C(CCC(=O)N3CCC4(CCOCC4)C3)C21
InChIInChI=1S/C30H44N2O4/c1-29-11-10-22-21(5-2-3-15-31)6-4-7-23(22)27(29)24(25(19-33)28(29)35)8-9-26(34)32-16-12-30(20-32)13-17-36-18-14-30/h5,15,19,22-24,27,31,33H,2-4,6-14,16-18,20H2,1H3/b21-5+,25-19-,31-15+/t22?,23?,24?,27?,29-/m0/s1
InChIKeyAKXPWALXIQNWGJ-BLLINVBHSA-N
MW496.69 g/mol
LogP5.63
Rot. Bonds6

About (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one

(1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (PubChem CID 154927477) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name(1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
PubChem CID154927477
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name(1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
SMILES[H]/N=C/CC/C=C1\CCCC2C1CC[C@]1(C)C(=O)/C(=C\O)C(CCC(=O)N3CCC4(CCOCC4)C3)C21
InChIInChI=1S/C30H44N2O4/c1-29-11-10-22-21(5-2-3-15-31)6-4-7-23(22)27(29)24(25(19-33)28(29)35)8-9-26(34)32-16-12-30(20-32)13-17-36-18-14-30/h5,15,19,22-24,27,31,33H,2-4,6-14,16-18,20H2,1H3/b21-5+,25-19-,31-15+/t22?,23?,24?,27?,29-/m0/s1
InChIKeyAKXPWALXIQNWGJ-BLLINVBHSA-N
XLogP5.63
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The IUPAC name of (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one (CID 154927477) is (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one.
What is the SMILES notation for (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The canonical SMILES for (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is [H]/N=C/CC/C=C1\CCCC2C1CC[C@]1(C)C(=O)/C(=C\O)C(CCC(=O)N3CCC4(CCOCC4)C3)C21.
What is the InChIKey of (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
The InChIKey is AKXPWALXIQNWGJ-BLLINVBHSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-29-11-10-22-21(5-2-3-15-31)6-4-7-23(22)27(29)24(25(19-33)28(29)35)8-9-26(34)32-16-12-30(20-32)13-17-36-18-14-30/h5,15,19,22-24,27,31,33H,2-4,6-14,16-18,20H2,1H3/b21-5+,25-19-,31-15+/t22?,23?,24?,27?,29-/m0/s1.
What are the key properties of (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one?
(1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one has a molecular weight of 496.69 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 154927477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).